MassBank Record: EA015110



 Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015110
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 151

CH$NAME: Trinexapac-ethyl CH$NAME: 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid ethyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16O5 CH$EXACT_MASS: 252.0992 CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- CH$LINK: CAS 95266-40-3 CH$LINK: PUBCHEM CID:92421 CH$LINK: INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N CH$LINK: CHEMSPIDER 83439
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1073 MS$FOCUSED_ION: PRECURSOR_M/Z 253.1071 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-5910000000-6d0749cbaf11828ddc14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0335 C4H5O+ 1 69.0335 0.27 83.049 C5H7O+ 1 83.0491 -1.1 85.0283 C4H5O2+ 1 85.0284 -1.24 109.0284 C6H5O2+ 1 109.0284 0.13 111.044 C6H7O2+ 1 111.0441 -0.05 113.0233 C5H5O3+ 1 113.0233 0 123.0077 C6H3O3+ 1 123.0077 -0.08 123.0442 C7H7O2+ 1 123.0441 0.76 133.0648 C9H9O+ 1 133.0648 -0.01 137.0233 C7H5O3+ 1 137.0233 -0.08 137.0598 C8H9O2+ 1 137.0597 0.83 139.039 C7H7O3+ 1 139.039 -0.08 141.0183 C6H5O4+ 1 141.0182 0.46 151.0753 C9H11O2+ 1 151.0754 -0.24 155.0341 C7H7O4+ 1 155.0339 1.32 161.0598 C10H9O2+ 1 161.0597 0.58 165.0183 C8H5O4+ 1 165.0182 0.21 179.0702 C10H11O3+ 1 179.0703 -0.34 183.0288 C8H7O5+ 1 183.0288 0.11 185.0807 C9H13O4+ 1 185.0808 -0.46 207.0652 C11H11O4+ 1 207.0652 0.12 225.0762 C11H13O5+ 1 225.0757 2.04 253.1069 C13H17O5+ 1 253.1071 -0.75 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 69.0335 357971.7 999 83.049 4143.1 11 85.0283 4079.9 11 109.0284 8260.6 23 111.044 52989.4 147 113.0233 4638 12 123.0077 7540.5 21 123.0442 3350.6 9 133.0648 2638.4 7 137.0233 60164.7 167 137.0598 11716.6 32 139.039 120590.7 336 141.0183 3535.8 9 151.0753 12909.6 36 155.0341 7447.5 20 161.0598 3979.1 11 165.0183 147282.9 411 179.0702 90258.9 251 183.0288 38031.1 106 185.0807 38373.5 107 207.0652 108062.9 301 225.0762 2909.6 8 253.1069 14207.2 39 //